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MMsINC code: MMs01059975

Type: Ionized
Formula: C₂₁H₃₃N₄O+

SMILES:

O=C(NCCN1CC[NH+](CC1)CC)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H32N4O/c1-5-23-11-13-24(14-12-23)10-9-22-21(26)18-7-8-20-19(15-18)16(3)17(4)25(20)6-2/h7-8,15H,5-6,9-14H2,1-4H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1163 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -2.76343	SlogP: 1.49464	Reactive groups: 0

Topological Properties
Globularity: 0.0237475	Sterimol/B1: 2.34171	Sterimol/B2: 3.0635	Sterimol/B3: 3.81444
Sterimol/B4: 7.374	Sterimol/L: 21.2537

Surface and Volume Properties
Accessible surface: 691.111	Positive charged surface: 524.31	Negative charged surface: 161.407	Volume: 386.125
Hydrophobic surface: 570.443	Hydrophilic surface: 120.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01059974
CHEMDIV-ZINC06912784