MMsINC Database Search


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MMsINC code: MMs01661958

Type: Neutral
Formula: C₂₄H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H21N5O/c30-23(28-13-15-29(16-14-28)24-25-11-6-12-26-24)20-17-22(18-7-2-1-3-8-18)27-21-10-5-4-9-19(20)21/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.736 kcal/mol

Physical Properties
Molecular Weight: 395.466 g/mol	logS: -5.78393	SlogP: 3.6542	Reactive groups: 0

Topological Properties
Globularity: 0.112131	Sterimol/B1: 2.39412	Sterimol/B2: 3.98848	Sterimol/B3: 4.67477
Sterimol/B4: 10.6432	Sterimol/L: 17.4458

Surface and Volume Properties
Accessible surface: 668.509	Positive charged surface: 436.874	Negative charged surface: 221.916	Volume: 383.25
Hydrophobic surface: 589.505	Hydrophilic surface: 79.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.