MMsINC Database Search


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MMsINC code: MMs01959823

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H27N3O2/c28-23(26-15-12-20(13-16-26)17-19-7-2-1-3-8-19)11-6-14-27-18-25-22-10-5-4-9-21(22)24(27)29/h1-5,7-10,18,20H,6,11-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0085 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -4.90354	SlogP: 4.06367	Reactive groups: 0

Topological Properties
Globularity: 0.0400516	Sterimol/B1: 2.90884	Sterimol/B2: 3.22674	Sterimol/B3: 4.44651
Sterimol/B4: 6.90041	Sterimol/L: 22.1145

Surface and Volume Properties
Accessible surface: 698.465	Positive charged surface: 465.054	Negative charged surface: 233.41	Volume: 392.5
Hydrophobic surface: 600.707	Hydrophilic surface: 97.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.