MMsINC Database Search


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MMsINC code: MMs01431565

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)C(N(C)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H19N3O/c1-14(20-22-19-10-6-5-9-18(19)21(25)23-20)24(2)17-12-11-15-7-3-4-8-16(15)13-17/h3-14H,1-2H3,(H,22,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.164 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.11829	SlogP: 4.1381	Reactive groups: 0

Topological Properties
Globularity: 0.180769	Sterimol/B1: 2.16027	Sterimol/B2: 3.7046	Sterimol/B3: 5.57527
Sterimol/B4: 8.21871	Sterimol/L: 16.0901

Surface and Volume Properties
Accessible surface: 582.443	Positive charged surface: 333.275	Negative charged surface: 237.211	Volume: 328
Hydrophobic surface: 495.925	Hydrophilic surface: 86.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.