MMsINC Database Search


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MMsINC code: MMs01162348

Type: Neutral
Formula: C₂₂H₃₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCCC)C(=O)N(C)C

InChI:

InChI=1/C22H32N4O2/c1-5-6-15-25(22(28)23(2)3)18-21(27)26(16-19-11-8-7-9-12-19)17-20-13-10-14-24(20)4/h7-14H,5-6,15-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.589 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -2.52908	SlogP: 4.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0701145	Sterimol/B1: 3.36229	Sterimol/B2: 3.43943	Sterimol/B3: 4.89234
Sterimol/B4: 8.58473	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 660.315	Positive charged surface: 456.62	Negative charged surface: 203.695	Volume: 401.375
Hydrophobic surface: 558.103	Hydrophilic surface: 102.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.