MMsINC Database Search


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MMsINC code: MMs03407637

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1cc([nH]c1)-c1ccc(N)cc1

InChI:

InChI=1/C23H28N6O/c1-16(2)27-20-4-3-9-25-22(20)28-10-12-29(13-11-28)23(30)18-14-21(26-15-18)17-5-7-19(24)8-6-17/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)=176.829 kcal/mol

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

Topological Properties
Globularity: 0.0840046	Sterimol/B1: 2.86516	Sterimol/B2: 3.82402	Sterimol/B3: 6.176
Sterimol/B4: 7.64179	Sterimol/L: 17.8737

Surface and Volume Properties
Accessible surface: 711.678	Positive charged surface: 490.178	Negative charged surface: 221.5	Volume: 403.375
Hydrophobic surface: 506.267	Hydrophilic surface: 205.411

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.