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MMsINC code: MMs01069256

Type: Ionized
Formula: C₂₀H₂₇N₄O+

SMILES:

O=C(N1CCCC1)c1cnn(c1C1CC[NH2+]CC1)-c1cc(ccc1)C

InChI:

InChI=1/C20H26N4O/c1-15-5-4-6-17(13-15)24-19(16-7-9-21-10-8-16)18(14-22-24)20(25)23-11-2-3-12-23/h4-6,13-14,16,21H,2-3,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1276 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -2.96267	SlogP: 1.85752	Reactive groups: 0

Topological Properties
Globularity: 0.153824	Sterimol/B1: 2.2975	Sterimol/B2: 4.35052	Sterimol/B3: 5.9674
Sterimol/B4: 6.86756	Sterimol/L: 15.5313

Surface and Volume Properties
Accessible surface: 603.504	Positive charged surface: 464.31	Negative charged surface: 139.194	Volume: 350.5
Hydrophobic surface: 524.408	Hydrophilic surface: 79.096

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

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:

MMs01069255
CHEMDIV-ZINC07000374