MMsINC Database Search


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MMsINC code: MMs01061092

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C22H26N4O/c1-5-18-19(6-2)25-21-13-16(9-12-20(21)24-18)22(27)23-14-15-7-10-17(11-8-15)26(3)4/h7-13H,5-6,14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.038 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.55584	SlogP: 4.01694	Reactive groups: 0

Topological Properties
Globularity: 0.0362566	Sterimol/B1: 2.11835	Sterimol/B2: 3.12437	Sterimol/B3: 4.50924
Sterimol/B4: 7.23916	Sterimol/L: 20.4837

Surface and Volume Properties
Accessible surface: 680.53	Positive charged surface: 473.218	Negative charged surface: 207.312	Volume: 371.25
Hydrophobic surface: 559.929	Hydrophilic surface: 120.601

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.