MMsINC Database Search


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MMsINC code: MMs03097657

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(NCC(C)C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N(C)C

InChI:

InChI=1/C24H27N3O2/c1-16(2)15-25-23(28)21-14-18(12-13-22(21)27(3)4)26-24(29)20-11-7-9-17-8-5-6-10-19(17)20/h5-14,16H,15H2,1-4H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.347 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -6.03704	SlogP: 4.5439	Reactive groups: 0

Topological Properties
Globularity: 0.0423246	Sterimol/B1: 2.57358	Sterimol/B2: 3.55118	Sterimol/B3: 3.64742
Sterimol/B4: 9.80341	Sterimol/L: 18.5022

Surface and Volume Properties
Accessible surface: 694.051	Positive charged surface: 467.763	Negative charged surface: 215.576	Volume: 394.875
Hydrophobic surface: 599.517	Hydrophilic surface: 94.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.