MMsINC Database Search


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MMsINC code: MMs02269540

Type: Ionized
Formula: C₂₁H₂₄NO₂+

SMILES:

O=C(CC1[NH2+]C(CCC1)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5948 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -4.04958	SlogP: 3.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0680663	Sterimol/B1: 3.20791	Sterimol/B2: 3.2625	Sterimol/B3: 3.87592
Sterimol/B4: 8.86425	Sterimol/L: 16.1038

Surface and Volume Properties
Accessible surface: 601.842	Positive charged surface: 388.064	Negative charged surface: 213.778	Volume: 336.875
Hydrophobic surface: 554.695	Hydrophilic surface: 47.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02269539
NCID-ZINC01621672