MMsINC Database Search


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MMsINC code: MMs03407644

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1cc([nH]c1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.468 kcal/mol

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

Topological Properties
Globularity: 0.0965111	Sterimol/B1: 2.39622	Sterimol/B2: 2.84125	Sterimol/B3: 6.82657
Sterimol/B4: 8.24325	Sterimol/L: 19.479

Surface and Volume Properties
Accessible surface: 713.784	Positive charged surface: 493.389	Negative charged surface: 220.395	Volume: 402.375
Hydrophobic surface: 509.374	Hydrophilic surface: 204.41

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.