MMsINC Database Search


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MMsINC code: MMs02612699

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

[nH]1nc(c(c1)-c1ccncc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H19N3/c1-18(2,3)15-6-4-14(5-7-15)17-16(12-20-21-17)13-8-10-19-11-9-13/h4-12H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9821 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -5.40392	SlogP: 4.4362	Reactive groups: 0

Topological Properties
Globularity: 0.0906851	Sterimol/B1: 2.5123	Sterimol/B2: 4.35799	Sterimol/B3: 4.3607
Sterimol/B4: 5.90398	Sterimol/L: 13.5938

Surface and Volume Properties
Accessible surface: 520.496	Positive charged surface: 348.355	Negative charged surface: 172.141	Volume: 287.875
Hydrophobic surface: 365.109	Hydrophilic surface: 155.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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.