MMsINC Database Search


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MMsINC code: MMs01052702

Type: Ionized
Formula: C₂₀H₃₂N₃O+

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)C[NH+]1CCCCCC1

InChI:

InChI=1/C20H31N3O/c24-20(21-16-18-8-4-3-5-9-18)23-14-10-19(11-15-23)17-22-12-6-1-2-7-13-22/h3-5,8-9,19H,1-2,6-7,10-17H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3151 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -2.72437	SlogP: 2.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0787415	Sterimol/B1: 2.45033	Sterimol/B2: 3.76396	Sterimol/B3: 4.14722
Sterimol/B4: 8.33244	Sterimol/L: 16.8853

Surface and Volume Properties
Accessible surface: 639.18	Positive charged surface: 491.259	Negative charged surface: 147.921	Volume: 361.75
Hydrophobic surface: 580.884	Hydrophilic surface: 58.296

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

MMs01052701
CHEMDIV-ZINC06877372