MMsINC Database Search


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MMsINC code: MMs01030382

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1cccnc1)Cc1ccc(cc1)C

InChI:

InChI=1/C24H23N3O2/c1-17-8-10-18(11-9-17)16-27-22-7-3-2-6-20(22)21(23(27)24(28)29)15-26-14-19-5-4-12-25-13-19/h2-13,26H,14-16H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2219 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.18319	SlogP: 5.18022	Reactive groups: 0

Topological Properties
Globularity: 0.0700148	Sterimol/B1: 2.41995	Sterimol/B2: 3.60445	Sterimol/B3: 5.32028
Sterimol/B4: 7.79768	Sterimol/L: 19.2435

Surface and Volume Properties
Accessible surface: 670.879	Positive charged surface: 426.508	Negative charged surface: 239.238	Volume: 383.875
Hydrophobic surface: 554.1	Hydrophilic surface: 116.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.