MMsINC Database Search


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MMsINC code: MMs01720242

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CC(=O)NC(C)C)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C21H29NO2/c1-14(2)22-20(23)13-24-19-5-3-18(4-6-19)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-13H2,1-2H3,(H,22,23)/t15-,16+,17-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0583 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -7.06703	SlogP: 4.0578	Reactive groups: 0

Topological Properties
Globularity: 0.0443239	Sterimol/B1: 3.04214	Sterimol/B2: 3.08301	Sterimol/B3: 4.52444
Sterimol/B4: 5.54053	Sterimol/L: 18.9672

Surface and Volume Properties
Accessible surface: 604.411	Positive charged surface: 443.531	Negative charged surface: 160.881	Volume: 337.5
Hydrophobic surface: 509.288	Hydrophilic surface: 95.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.