MMsINC Database Search


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MMsINC code: MMs01825528

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O2/c1-3-16-29-20-12-8-17(9-13-20)23-26-22-7-5-4-6-21(22)24(27-23)25-18-10-14-19(28-2)15-11-18/h4-15H,3,16H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.229 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.3814	SlogP: 5.8378	Reactive groups: 0

Topological Properties
Globularity: 0.0215076	Sterimol/B1: 2.7704	Sterimol/B2: 3.44464	Sterimol/B3: 5.83215
Sterimol/B4: 7.99369	Sterimol/L: 18.6686

Surface and Volume Properties
Accessible surface: 688.218	Positive charged surface: 437.564	Negative charged surface: 240.273	Volume: 385.75
Hydrophobic surface: 607.904	Hydrophilic surface: 80.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.