MMsINC Database Search


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MMsINC code: MMs02807649

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H25NO/c1-16-8-9-20(14-17(16)2)21(23)22-12-10-19(11-13-22)15-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9737 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.14439	SlogP: 4.39831	Reactive groups: 0

Topological Properties
Globularity: 0.090437	Sterimol/B1: 2.99944	Sterimol/B2: 3.358	Sterimol/B3: 4.4007
Sterimol/B4: 7.5937	Sterimol/L: 15.9957

Surface and Volume Properties
Accessible surface: 585.496	Positive charged surface: 376.443	Negative charged surface: 209.052	Volume: 327.125
Hydrophobic surface: 553.224	Hydrophilic surface: 32.272

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.