MMsINC Database Search


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MMsINC code: MMs00748520

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.698 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.20006	SlogP: 5.57942	Reactive groups: 0

Topological Properties
Globularity: 0.00740604	Sterimol/B1: 2.49437	Sterimol/B2: 2.9609	Sterimol/B3: 3.05467
Sterimol/B4: 8.72754	Sterimol/L: 22.0648

Surface and Volume Properties
Accessible surface: 692.191	Positive charged surface: 422.035	Negative charged surface: 270.156	Volume: 379.375
Hydrophobic surface: 606.699	Hydrophilic surface: 85.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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.