MMsINC Database Search


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MMsINC code: MMs00417790

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(N1CCc2c1cccc2)C(N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C17H25N3O/c1-3-18-10-12-19(13-11-18)14(2)17(21)20-9-8-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7965 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.2395	SlogP: 0.18457	Reactive groups: 0

Topological Properties
Globularity: 0.0939603	Sterimol/B1: 2.35904	Sterimol/B2: 3.26232	Sterimol/B3: 4.59962
Sterimol/B4: 6.92042	Sterimol/L: 16.4144

Surface and Volume Properties
Accessible surface: 559.362	Positive charged surface: 417.335	Negative charged surface: 142.027	Volume: 308.5
Hydrophobic surface: 476.35	Hydrophilic surface: 83.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs00417789
ASINEX-ZINC04968710