MMsINC Database Search


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MMsINC code: MMs03407648

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1cc([nH]c1)-c1ccccc1N

InChI:

InChI=1/C23H28N6O/c1-16(2)27-20-8-5-9-25-22(20)28-10-12-29(13-11-28)23(30)17-14-21(26-15-17)18-6-3-4-7-19(18)24/h3-9,14-16,26-27H,10-13,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.824 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -3.35889	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.129074	Sterimol/B1: 2.48402	Sterimol/B2: 4.72536	Sterimol/B3: 4.77042
Sterimol/B4: 7.94121	Sterimol/L: 16.8223

Surface and Volume Properties
Accessible surface: 709.093	Positive charged surface: 498.265	Negative charged surface: 210.828	Volume: 404.125
Hydrophobic surface: 526.658	Hydrophilic surface: 182.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.