MMsINC Database Search


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MMsINC code: MMs01230602

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C21H22N2O2/c1-4-23(5-2)21(24)18-14-20(15-10-12-16(25-3)13-11-15)22-19-9-7-6-8-17(18)19/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.183 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.11354	SlogP: 4.3924	Reactive groups: 0

Topological Properties
Globularity: 0.0829116	Sterimol/B1: 2.31409	Sterimol/B2: 4.84545	Sterimol/B3: 5.93475
Sterimol/B4: 8.17603	Sterimol/L: 15.2471

Surface and Volume Properties
Accessible surface: 603.413	Positive charged surface: 382.79	Negative charged surface: 212.837	Volume: 339.5
Hydrophobic surface: 510.495	Hydrophilic surface: 92.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.