MMsINC Database Search


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MMsINC code: MMs00974430

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O1CC[NH+](CC1)C1CCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C17H22N2O/c1-12-5-6-15-14(11-12)13-3-2-4-16(17(13)18-15)19-7-9-20-10-8-19/h5-6,11,16,18H,2-4,7-10H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3171 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.02757	SlogP: 1.86429	Reactive groups: 0

Topological Properties
Globularity: 0.0846215	Sterimol/B1: 3.4954	Sterimol/B2: 3.82471	Sterimol/B3: 4.11241
Sterimol/B4: 5.8354	Sterimol/L: 15.435

Surface and Volume Properties
Accessible surface: 511.963	Positive charged surface: 395.81	Negative charged surface: 111.113	Volume: 284.75
Hydrophobic surface: 464.037	Hydrophilic surface: 47.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00974429
CHEMDIV-ZINC04961390