MMsINC Database Search


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MMsINC code: MMs00132194

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

Oc1cc(ccc1O)-c1nc2n(c1NC1CCCC1)C(=CC=C2)C

InChI:

InChI=1/C19H21N3O2/c1-12-5-4-8-17-21-18(13-9-10-15(23)16(24)11-13)19(22(12)17)20-14-6-2-3-7-14/h4-5,8-11,14,20,23-24H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.943 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.6568	SlogP: 4.2034	Reactive groups: 0

Topological Properties
Globularity: 0.134992	Sterimol/B1: 3.14257	Sterimol/B2: 4.55629	Sterimol/B3: 5.12711
Sterimol/B4: 6.4659	Sterimol/L: 14.3076

Surface and Volume Properties
Accessible surface: 547.016	Positive charged surface: 353.117	Negative charged surface: 193.899	Volume: 315.375
Hydrophobic surface: 432.14	Hydrophilic surface: 114.876

Pharmacophoric Properties
Hydrogen bond donors: 3	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.