MMsINC Database Search


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MMsINC code: MMs00852101

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(c2c1cccc2)C(=O)NC(CC)C

InChI:

InChI=1/C21H24N2O2/c1-4-15(3)22-20(24)19-17-7-5-6-8-18(17)21(25)23(19)13-16-11-9-14(2)10-12-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,24)/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2411 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.818	SlogP: 3.96872	Reactive groups: 0

Topological Properties
Globularity: 0.101621	Sterimol/B1: 3.76611	Sterimol/B2: 4.28817	Sterimol/B3: 5.20482
Sterimol/B4: 7.13289	Sterimol/L: 16.2533

Surface and Volume Properties
Accessible surface: 602.796	Positive charged surface: 373.407	Negative charged surface: 229.389	Volume: 346.375
Hydrophobic surface: 502.07	Hydrophilic surface: 100.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.