MMsINC Database Search


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MMsINC code: MMs03278088

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

n1nn(c2c1cccc2)C(\C=C\c1ccc(cc1)C)CCCC

InChI:

InChI=1/C20H23N3/c1-3-4-7-18(15-14-17-12-10-16(2)11-13-17)23-20-9-6-5-8-19(20)21-22-23/h5-6,8-15,18H,3-4,7H2,1-2H3/b15-14+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6424 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.35773	SlogP: 5.27992	Reactive groups: 0

Topological Properties
Globularity: 0.0957039	Sterimol/B1: 2.46234	Sterimol/B2: 3.71637	Sterimol/B3: 4.5212
Sterimol/B4: 9.60988	Sterimol/L: 16.1745

Surface and Volume Properties
Accessible surface: 612.946	Positive charged surface: 357.617	Negative charged surface: 255.329	Volume: 329.25
Hydrophobic surface: 535.748	Hydrophilic surface: 77.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.