MMsINC Database Search


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MMsINC code: MMs01189249

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O1N=C(CC1CN(Cc1ccccc1)C(=O)N(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H28N4O2/c1-24(2)19-12-10-18(11-13-19)21-14-20(28-23-21)16-26(22(27)25(3)4)15-17-8-6-5-7-9-17/h5-13,20H,14-16H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.809 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.44522	SlogP: 3.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0424273	Sterimol/B1: 2.72798	Sterimol/B2: 4.55635	Sterimol/B3: 5.65477
Sterimol/B4: 5.7141	Sterimol/L: 20.2813

Surface and Volume Properties
Accessible surface: 667.065	Positive charged surface: 497.419	Negative charged surface: 169.647	Volume: 384.875
Hydrophobic surface: 616.72	Hydrophilic surface: 50.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.