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MMsINC code: MMs00075672

Type: Ionized
Formula: C₁₇H₂₃N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CN1CC[NH+](CC1)C

InChI:

InChI=1/C17H22N4O/c1-13-11-16(14-5-3-4-6-15(14)18-13)19-17(22)12-21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8161 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -2.40913	SlogP: 0.31202	Reactive groups: 0

Topological Properties
Globularity: 0.0865404	Sterimol/B1: 1.98436	Sterimol/B2: 4.12258	Sterimol/B3: 4.15317
Sterimol/B4: 8.9637	Sterimol/L: 16.272

Surface and Volume Properties
Accessible surface: 578.617	Positive charged surface: 431.673	Negative charged surface: 140.998	Volume: 308
Hydrophobic surface: 478.014	Hydrophilic surface: 100.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00075671
ASINEX-ZINC00104336