MMsINC Database Search


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MMsINC code: MMs00330640

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(CCn1c2c(nc1C1CC(=O)N(C1)CC=C)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C24H27N3O2/c1-4-12-26-16-19(15-23(26)28)24-25-20-9-5-6-10-21(20)27(24)13-14-29-22-11-7-8-17(2)18(22)3/h4-11,19H,1,12-16H2,2-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2648 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -4.51268	SlogP: 4.50044	Reactive groups: 0

Topological Properties
Globularity: 0.0946081	Sterimol/B1: 3.69837	Sterimol/B2: 3.72728	Sterimol/B3: 5.02086
Sterimol/B4: 9.70728	Sterimol/L: 19.0791

Surface and Volume Properties
Accessible surface: 717.071	Positive charged surface: 446.122	Negative charged surface: 270.949	Volume: 396.5
Hydrophobic surface: 602.358	Hydrophilic surface: 114.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.