MMsINC Database Search


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MMsINC code: MMs01208518

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(CC(C)C)C(=O)N(C)C

InChI:

InChI=1/C23H32N4O2/c1-17(2)15-26(23(29)24(4)5)16-21(28)27-14-13-25-12-8-11-20(25)22(27)19-10-7-6-9-18(19)3/h6-12,17,22H,13-16H2,1-5H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.194 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -2.83839	SlogP: 3.72962	Reactive groups: 0

Topological Properties
Globularity: 0.179213	Sterimol/B1: 3.03252	Sterimol/B2: 3.04194	Sterimol/B3: 6.06392
Sterimol/B4: 8.30499	Sterimol/L: 15.0464

Surface and Volume Properties
Accessible surface: 661.725	Positive charged surface: 479.626	Negative charged surface: 182.099	Volume: 401.375
Hydrophobic surface: 570.507	Hydrophilic surface: 91.218

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.