MMsINC Database Search


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MMsINC code: MMs00132211

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=C2C)c1NC1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.663 kcal/mol

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

Topological Properties
Globularity: 0.0655955	Sterimol/B1: 2.33052	Sterimol/B2: 3.09456	Sterimol/B3: 3.60296
Sterimol/B4: 10.57	Sterimol/L: 14.0376

Surface and Volume Properties
Accessible surface: 562.77	Positive charged surface: 359.32	Negative charged surface: 203.45	Volume: 306.875
Hydrophobic surface: 501.145	Hydrophilic surface: 61.625

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.