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IBS-ZINC04321472

MMsINC code: MMs01884652

Type: Ionized
Formula: C₂₆H₃₁N₂O+

SMILES:

OC1(CCCC1)c1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1ccccc1

InChI:

InChI=1/C26H30N2O/c29-26(13-4-5-14-26)20-11-12-23-22(17-20)21-9-6-10-24-25(21)28(23)16-15-27(24)18-19-7-2-1-3-8-19/h1-3,7-8,11-12,17,24,29H,4-6,9-10,13-16,18H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3311 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.547 g/mol	logS: -4.79986	SlogP: 4.81877	Reactive groups: 0

Topological Properties
Globularity: 0.0491104	Sterimol/B1: 2.74264	Sterimol/B2: 3.40476	Sterimol/B3: 4.66046
Sterimol/B4: 7.70019	Sterimol/L: 19.342

Surface and Volume Properties
Accessible surface: 674.742	Positive charged surface: 484.522	Negative charged surface: 184.76	Volume: 405.875
Hydrophobic surface: 623.554	Hydrophilic surface: 51.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs01884651
IBS-ZINC04321472