MMsINC Database Search


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MMsINC code: MMs01148567

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CC=C)C(=O)NC(C)(C)C

InChI:

InChI=1/C23H32N4O2/c1-6-14-26(22(29)24-23(2,3)4)18-21(28)27(16-19-11-8-7-9-12-19)17-20-13-10-15-25(20)5/h6-13,15H,1,14,16-18H2,2-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7946 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -3.06873	SlogP: 4.442	Reactive groups: 0

Topological Properties
Globularity: 0.16899	Sterimol/B1: 4.2915	Sterimol/B2: 5.88987	Sterimol/B3: 5.91956
Sterimol/B4: 7.30832	Sterimol/L: 16.0859

Surface and Volume Properties
Accessible surface: 695.142	Positive charged surface: 449.339	Negative charged surface: 245.803	Volume: 417.5
Hydrophobic surface: 531.724	Hydrophilic surface: 163.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.