MMsINC Database Search


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MMsINC code: MMs00947253

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1

InChI:

InChI=1/C23H27N3O2/c1-5-26(6-2)22-14-16(4)19-15-17(12-13-20(19)25-22)24-23(27)18-10-8-9-11-21(18)28-7-3/h8-15H,5-7H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.683 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.68801	SlogP: 5.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0289026	Sterimol/B1: 2.73235	Sterimol/B2: 3.42615	Sterimol/B3: 4.1136
Sterimol/B4: 7.53427	Sterimol/L: 18.2914

Surface and Volume Properties
Accessible surface: 690.156	Positive charged surface: 468.466	Negative charged surface: 216.795	Volume: 384.75
Hydrophobic surface: 562.967	Hydrophilic surface: 127.189

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