MMsINC Database Search


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MMsINC code: MMs00904382

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C24H23N3O2/c1-16-10-17(2)12-20(11-16)27-15-26-21-13-18(8-9-22(21)27)24(28)25-14-19-6-4-5-7-23(19)29-3/h4-13,15H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.293 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -6.4347	SlogP: 4.84734	Reactive groups: 0

Topological Properties
Globularity: 0.0794273	Sterimol/B1: 2.19749	Sterimol/B2: 3.86757	Sterimol/B3: 5.84918
Sterimol/B4: 8.69987	Sterimol/L: 18.4035

Surface and Volume Properties
Accessible surface: 705.873	Positive charged surface: 447.245	Negative charged surface: 258.628	Volume: 385
Hydrophobic surface: 630.744	Hydrophilic surface: 75.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.