MMsINC Database Search


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MMsINC code: MMs02772497

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C24H21N3O2/c1-3-29-18-11-9-17(10-12-18)22-14-20(19-6-4-5-7-21(19)26-22)24(28)27-23-13-8-16(2)15-25-23/h4-15H,3H2,1-2H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.795 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.92977	SlogP: 5.25622	Reactive groups: 0

Topological Properties
Globularity: 0.00486024	Sterimol/B1: 2.40293	Sterimol/B2: 2.42886	Sterimol/B3: 2.86605
Sterimol/B4: 11.3621	Sterimol/L: 19.1077

Surface and Volume Properties
Accessible surface: 692.953	Positive charged surface: 419.435	Negative charged surface: 262.14	Volume: 377.75
Hydrophobic surface: 594.957	Hydrophilic surface: 97.996

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.