MMsINC Database Search


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MMsINC code: MMs00118299

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C19H21N3O/c23-16-11-9-14(10-12-16)18-19(20-15-6-2-1-3-7-15)22-13-5-4-8-17(22)21-18/h4-5,8-13,15,20,23H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.191 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.22781	SlogP: 4.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0654274	Sterimol/B1: 2.4542	Sterimol/B2: 2.61622	Sterimol/B3: 3.85137
Sterimol/B4: 9.11921	Sterimol/L: 14.8355

Surface and Volume Properties
Accessible surface: 546.894	Positive charged surface: 348.25	Negative charged surface: 198.644	Volume: 303
Hydrophobic surface: 480.124	Hydrophilic surface: 66.77

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.