MMsINC Database Search


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MMsINC code: MMs01190752

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCn2c(ccc2)C1c1ccc(N(C)C)cc1)c1ccccc1C

InChI:

InChI=1/C23H25N3O/c1-17-7-4-5-8-20(17)23(27)26-16-15-25-14-6-9-21(25)22(26)18-10-12-19(13-11-18)24(2)3/h4-14,22H,15-16H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.376 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.00114	SlogP: 4.46982	Reactive groups: 0

Topological Properties
Globularity: 0.161759	Sterimol/B1: 2.61898	Sterimol/B2: 2.65422	Sterimol/B3: 5.55975
Sterimol/B4: 10.4733	Sterimol/L: 14.7768

Surface and Volume Properties
Accessible surface: 622.36	Positive charged surface: 438.756	Negative charged surface: 183.604	Volume: 366.5
Hydrophobic surface: 595.269	Hydrophilic surface: 27.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.