MMsINC Database Search


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MMsINC code: MMs01205703

Type: Neutral
Formula: C₂₅H₃₀N₄O

SMILES:

O=C(NCc1ccccc1)CCN(CC(C)C)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C25H30N4O/c1-18(2)17-29(15-14-23(30)26-16-19-8-4-3-5-9-19)25-21-10-6-7-11-22(21)27-24(28-25)20-12-13-20/h3-11,18,20H,12-17H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.677 kcal/mol

Physical Properties
Molecular Weight: 402.542 g/mol	logS: -5.22002	SlogP: 4.9425	Reactive groups: 0

Topological Properties
Globularity: 0.160544	Sterimol/B1: 2.33105	Sterimol/B2: 4.0126	Sterimol/B3: 7.2047
Sterimol/B4: 8.72958	Sterimol/L: 19.2349

Surface and Volume Properties
Accessible surface: 750.048	Positive charged surface: 484.135	Negative charged surface: 264.036	Volume: 419.375
Hydrophobic surface: 598.46	Hydrophilic surface: 151.588

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.