MMsINC Database Search


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MMsINC code: MMs01297643

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C/1N(NC(=C)\C\1=C\C=C\c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C21H21N3O/c1-16-20(21(25)24(22-16)19-9-5-4-6-10-19)11-7-8-17-12-14-18(15-13-17)23(2)3/h4-15,22H,1H2,2-3H3/b8-7+,20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.121 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.23233	SlogP: 3.7573	Reactive groups: 1

Topological Properties
Globularity: 0.00304632	Sterimol/B1: 2.37705	Sterimol/B2: 2.51324	Sterimol/B3: 5.28143
Sterimol/B4: 6.51402	Sterimol/L: 18.7134

Surface and Volume Properties
Accessible surface: 622.529	Positive charged surface: 382.441	Negative charged surface: 240.088	Volume: 341.625
Hydrophobic surface: 546.223	Hydrophilic surface: 76.306

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