MMsINC Database Search


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MMsINC code: MMs00967387

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1c(cccc1C)CC)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.823 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.86333	SlogP: 4.89349	Reactive groups: 0

Topological Properties
Globularity: 0.162204	Sterimol/B1: 2.5012	Sterimol/B2: 3.33141	Sterimol/B3: 6.44243
Sterimol/B4: 7.94393	Sterimol/L: 16.4609

Surface and Volume Properties
Accessible surface: 653.47	Positive charged surface: 430.133	Negative charged surface: 223.337	Volume: 384.5
Hydrophobic surface: 568.498	Hydrophilic surface: 84.972

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.