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MMsINC code: MMs01022650

Type: Ionized
Formula: C₂₁H₃₃N₄O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H32N4O/c1-3-25-17-18(19-8-4-5-9-20(19)25)7-6-10-21(26)22-11-12-24-15-13-23(2)14-16-24/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2626 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -2.10752	SlogP: 1.19677	Reactive groups: 0

Topological Properties
Globularity: 0.0589979	Sterimol/B1: 2.34299	Sterimol/B2: 4.05455	Sterimol/B3: 4.30828
Sterimol/B4: 7.96937	Sterimol/L: 20.9302

Surface and Volume Properties
Accessible surface: 710.725	Positive charged surface: 571.726	Negative charged surface: 134.148	Volume: 387.125
Hydrophobic surface: 580.603	Hydrophilic surface: 130.122

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

search links for this molecule:

Parent related molecule:

MMs01022649
CHEMDIV-ZINC06782794