MMsINC Database Search


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MMsINC code: MMs00131885

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(c1NCCC(C)C)C(=CC=C2)C

InChI:

InChI=1/C19H23N3O/c1-13(2)11-12-20-19-18(15-7-9-16(23)10-8-15)21-17-6-4-5-14(3)22(17)19/h4-10,13,20,23H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.827 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.62225	SlogP: 4.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0964667	Sterimol/B1: 2.80569	Sterimol/B2: 3.91348	Sterimol/B3: 3.9864
Sterimol/B4: 8.25239	Sterimol/L: 13.7289

Surface and Volume Properties
Accessible surface: 565.151	Positive charged surface: 355.6	Negative charged surface: 209.551	Volume: 320.125
Hydrophobic surface: 458.596	Hydrophilic surface: 106.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.