MMsINC Database Search


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MMsINC code: MMs02792952

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C(=O)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2ccncc2)cc1)CC

InChI:

InChI=1/C24H23N3O2/c1-3-29-24(28)18-8-10-19(11-9-18)27-23(17-12-14-25-15-13-17)22-16(2)26-21-7-5-4-6-20(21)22/h4-15,23,26-27H,3H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.734 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.77123	SlogP: 5.34502	Reactive groups: 0

Topological Properties
Globularity: 0.13684	Sterimol/B1: 4.44126	Sterimol/B2: 4.60053	Sterimol/B3: 5.68651
Sterimol/B4: 6.30193	Sterimol/L: 18.7813

Surface and Volume Properties
Accessible surface: 674.646	Positive charged surface: 436.509	Negative charged surface: 233.946	Volume: 384.25
Hydrophobic surface: 565.546	Hydrophilic surface: 109.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.