MMsINC Database Search


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MMsINC code: MMs00984325

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)C(n2cccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H22N2O2/c1-2-25-19-12-10-18(11-13-19)22-21(24)20(23-14-6-7-15-23)16-17-8-4-3-5-9-17/h3-15,20H,2,16H2,1H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3921 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -3.9255	SlogP: 4.40477	Reactive groups: 0

Topological Properties
Globularity: 0.0375166	Sterimol/B1: 3.2118	Sterimol/B2: 3.84954	Sterimol/B3: 4.04435
Sterimol/B4: 5.67509	Sterimol/L: 19.7599

Surface and Volume Properties
Accessible surface: 621.732	Positive charged surface: 385.137	Negative charged surface: 236.594	Volume: 341.75
Hydrophobic surface: 548.426	Hydrophilic surface: 73.306

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