MMsINC Database Search


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MMsINC code: MMs01733756

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C19H19N3O/c1-2-13-7-9-15(10-8-13)22-12-14(11-18(22)23)19-20-16-5-3-4-6-17(16)21-19/h3-10,14H,2,11-12H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6884 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.45633	SlogP: 3.64577	Reactive groups: 0

Topological Properties
Globularity: 0.0574165	Sterimol/B1: 2.34431	Sterimol/B2: 2.90915	Sterimol/B3: 4.8059
Sterimol/B4: 6.2809	Sterimol/L: 18.2046

Surface and Volume Properties
Accessible surface: 569.465	Positive charged surface: 345.562	Negative charged surface: 223.903	Volume: 306.25
Hydrophobic surface: 471.786	Hydrophilic surface: 97.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.