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MMsINC code: MMs01170697

Type: Tautomer
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)CN(Cc1n(ccc1)Cc1cc(ccc1)C)CCOC)C

InChI:

InChI=1/C25H30N2O3/c1-20-7-4-8-21(15-20)18-27-12-6-11-24(27)19-26(13-14-29-2)17-22-9-5-10-23(16-22)25(28)30-3/h4-12,15-16H,13-14,17-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.589 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -4.28057	SlogP: 5.07922	Reactive groups: 0

Topological Properties
Globularity: 0.203559	Sterimol/B1: 2.95586	Sterimol/B2: 3.39751	Sterimol/B3: 6.56767
Sterimol/B4: 9.37462	Sterimol/L: 15.5875

Surface and Volume Properties
Accessible surface: 691.214	Positive charged surface: 490.85	Negative charged surface: 200.364	Volume: 421.5
Hydrophobic surface: 619.033	Hydrophilic surface: 72.181

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01170696
COMGENEX-ZINC04928940