MMsINC Database Search


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MMsINC code: MMs01151169

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O=C(N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CN(C(C)C)C(=O)C

InChI:

InChI=1/C24H29N3O2/c1-18(2)27(19(3)28)17-24(29)26(16-20-9-5-4-6-10-20)14-13-21-15-25-23-12-8-7-11-22(21)23/h4-12,15,18,25H,13-14,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.01 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -4.27265	SlogP: 4.26247	Reactive groups: 0

Topological Properties
Globularity: 0.11645	Sterimol/B1: 2.3814	Sterimol/B2: 5.2365	Sterimol/B3: 5.84415
Sterimol/B4: 8.3045	Sterimol/L: 16.0513

Surface and Volume Properties
Accessible surface: 677.202	Positive charged surface: 405.851	Negative charged surface: 266.411	Volume: 402.875
Hydrophobic surface: 546.401	Hydrophilic surface: 130.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.