MMsINC Database Search


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MMsINC code: MMs01835531

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CC(C)C)cc(cc2)C

InChI:

InChI=1/C21H23N3O2/c1-14(2)12-24(21(26)16-5-4-8-22-11-16)13-18-10-17-9-15(3)6-7-19(17)23-20(18)25/h4-11,14H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.973 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.00579	SlogP: 3.52392	Reactive groups: 0

Topological Properties
Globularity: 0.0601101	Sterimol/B1: 2.84113	Sterimol/B2: 4.18724	Sterimol/B3: 5.5948
Sterimol/B4: 7.43242	Sterimol/L: 14.9536

Surface and Volume Properties
Accessible surface: 595.807	Positive charged surface: 385.575	Negative charged surface: 210.232	Volume: 346.625
Hydrophobic surface: 468.829	Hydrophilic surface: 126.978

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.