MMsINC Database Search


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MMsINC code: MMs03262332

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1ccc(cc1)C)CC=C(C)C

InChI:

InChI=1/C19H21N3O/c1-14(2)12-13-23-19(16-10-8-15(3)9-11-16)22-18-7-5-4-6-17(18)20-21-22/h4-12,19H,13H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7767 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.47289	SlogP: 4.36492	Reactive groups: 0

Topological Properties
Globularity: 0.137075	Sterimol/B1: 1.969	Sterimol/B2: 3.98166	Sterimol/B3: 3.99662
Sterimol/B4: 9.88016	Sterimol/L: 15.3892

Surface and Volume Properties
Accessible surface: 593.901	Positive charged surface: 341.464	Negative charged surface: 252.437	Volume: 318.375
Hydrophobic surface: 519.265	Hydrophilic surface: 74.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.