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MMsINC code: MMs01948316

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N4O/c26-20(17-6-5-15-3-1-2-4-16(15)13-17)25-11-8-21(9-12-25)19-18(7-10-24-21)22-14-23-19/h1-6,13-14,24H,7-12H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8315 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -4.45966	SlogP: 2.12537	Reactive groups: 0

Topological Properties
Globularity: 0.119622	Sterimol/B1: 2.11227	Sterimol/B2: 4.15852	Sterimol/B3: 5.18927
Sterimol/B4: 6.24661	Sterimol/L: 16.709

Surface and Volume Properties
Accessible surface: 605.068	Positive charged surface: 428.879	Negative charged surface: 164.219	Volume: 346.875
Hydrophobic surface: 505.176	Hydrophilic surface: 99.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01948315
IBS-ZINC05451563