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MMsINC code: MMs01606799

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C21H23N3O3/c1-15(2)24(12-17-7-5-4-6-8-17)20(25)14-27-21(26)18-13-23-10-9-16(3)11-19(23)22-18/h4-11,13,15H,12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5311 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.96967	SlogP: 3.6311	Reactive groups: 0

Topological Properties
Globularity: 0.0437765	Sterimol/B1: 3.09189	Sterimol/B2: 3.96966	Sterimol/B3: 4.01911
Sterimol/B4: 7.13199	Sterimol/L: 18.7042

Surface and Volume Properties
Accessible surface: 656.068	Positive charged surface: 390.963	Negative charged surface: 265.105	Volume: 359.375
Hydrophobic surface: 515.031	Hydrophilic surface: 141.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01606798
ENAMINE-ZINC05271483