MMsINC Database Search


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MMsINC code: MMs02327174

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(c1ccccc1)C1=NC(CN1C(CO)(C)C)(C)C

InChI:

InChI=1/C24H32N2O2/c1-23(2)16-26(24(3,4)17-27)22(25-23)21(19-9-7-6-8-10-19)15-18-11-13-20(28-5)14-12-18/h6-14,21,27H,15-17H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.081 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -4.59071	SlogP: 4.28507	Reactive groups: 0

Topological Properties
Globularity: 0.257249	Sterimol/B1: 3.75449	Sterimol/B2: 4.07962	Sterimol/B3: 6.19273
Sterimol/B4: 7.4148	Sterimol/L: 16.174

Surface and Volume Properties
Accessible surface: 643.543	Positive charged surface: 464.816	Negative charged surface: 178.728	Volume: 398
Hydrophobic surface: 526.987	Hydrophilic surface: 116.556

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.