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MMsINC code: MMs01067456

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(Nc1ccccc1)NCC1CC[NH+](C1)C(C)c1ccccc1

InChI:

InChI=1/C20H25N3O/c1-16(18-8-4-2-5-9-18)23-13-12-17(15-23)14-21-20(24)22-19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3,(H2,21,22,24)/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6677 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.82374	SlogP: 2.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0589824	Sterimol/B1: 2.10271	Sterimol/B2: 2.68625	Sterimol/B3: 5.05524
Sterimol/B4: 6.52184	Sterimol/L: 19.2624

Surface and Volume Properties
Accessible surface: 620.787	Positive charged surface: 424.647	Negative charged surface: 196.14	Volume: 345.125
Hydrophobic surface: 535.386	Hydrophilic surface: 85.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

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Parent related molecule:

MMs01067455
CHEMDIV-ZINC06945483