MMsINC Database Search


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MMsINC code: MMs01172641

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)Cc1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C21H24N2O3/c1-4-15(3)22-21(25)17-7-5-6-16(11-17)12-23-18-10-14(2)8-9-19(18)26-13-20(23)24/h5-11,15H,4,12-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8693 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.92434	SlogP: 3.71532	Reactive groups: 0

Topological Properties
Globularity: 0.143745	Sterimol/B1: 2.19659	Sterimol/B2: 5.78584	Sterimol/B3: 6.04629
Sterimol/B4: 6.12105	Sterimol/L: 15.1359

Surface and Volume Properties
Accessible surface: 623.489	Positive charged surface: 404.389	Negative charged surface: 219.1	Volume: 353.375
Hydrophobic surface: 504.02	Hydrophilic surface: 119.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.