MMsINC Database Search


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MMsINC code: MMs00206274

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2C)c1NC1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.039 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.72954	SlogP: 4.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0495031	Sterimol/B1: 2.50884	Sterimol/B2: 3.27756	Sterimol/B3: 3.45742
Sterimol/B4: 10.366	Sterimol/L: 13.67

Surface and Volume Properties
Accessible surface: 548.69	Positive charged surface: 355.776	Negative charged surface: 192.914	Volume: 306.875
Hydrophobic surface: 502.832	Hydrophilic surface: 45.858

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.