MMsINC Database Search


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MMsINC code: MMs02422974

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

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

InChI:

InChI=1/C21H27NO2/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/h1-6,8-11,18-24H,7,12-15H2/p+1/t18-,19+,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5779 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.6215	SlogP: 2.9093	Reactive groups: 0

Topological Properties
Globularity: 0.136	Sterimol/B1: 2.097	Sterimol/B2: 2.64381	Sterimol/B3: 5.40512
Sterimol/B4: 8.73012	Sterimol/L: 16.9983

Surface and Volume Properties
Accessible surface: 602.447	Positive charged surface: 412.251	Negative charged surface: 190.196	Volume: 348.25
Hydrophobic surface: 546.687	Hydrophilic surface: 55.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02422973
NCID-ZINC04974918