MMsINC Database Search


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MMsINC code: MMs00592904

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCN(CC1C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-15-4-8-18(9-5-15)20(24)22-12-13-23(17(3)14-22)21(25)19-10-6-16(2)7-11-19/h4-11,17H,12-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.976 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.68339	SlogP: 3.29014	Reactive groups: 0

Topological Properties
Globularity: 0.040448	Sterimol/B1: 2.5679	Sterimol/B2: 3.86404	Sterimol/B3: 4.1032
Sterimol/B4: 5.02214	Sterimol/L: 19.1843

Surface and Volume Properties
Accessible surface: 601.754	Positive charged surface: 383.141	Negative charged surface: 218.613	Volume: 340.125
Hydrophobic surface: 530.988	Hydrophilic surface: 70.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.