MMsINC Database Search


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MMsINC code: MMs02096877

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C1N(c2c(CCC1)cccc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO/c1-21(2,3)18-13-11-16(12-14-18)15-22-19-9-5-4-7-17(19)8-6-10-20(22)23/h4-5,7,9,11-14H,6,8,10,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5643 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.53602	SlogP: 5.11997	Reactive groups: 0

Topological Properties
Globularity: 0.180179	Sterimol/B1: 3.7774	Sterimol/B2: 4.50058	Sterimol/B3: 4.82104
Sterimol/B4: 4.96962	Sterimol/L: 13.8955

Surface and Volume Properties
Accessible surface: 556.372	Positive charged surface: 360.516	Negative charged surface: 195.856	Volume: 327.75
Hydrophobic surface: 468.26	Hydrophilic surface: 88.112

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.