MMsINC Database Search


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MMsINC code: MMs01120675

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C(NCc1ccccc1)C

InChI:

InChI=1/C19H21N3O/c1-3-22-18(14(2)20-13-15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(22)23/h4-12,14,20H,3,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8286 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.27472	SlogP: 3.637	Reactive groups: 0

Topological Properties
Globularity: 0.159094	Sterimol/B1: 2.279	Sterimol/B2: 3.09367	Sterimol/B3: 5.32934
Sterimol/B4: 7.56034	Sterimol/L: 15.9181

Surface and Volume Properties
Accessible surface: 567.406	Positive charged surface: 345.612	Negative charged surface: 221.794	Volume: 314.125
Hydrophobic surface: 474.65	Hydrophilic surface: 92.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01120676
COMGENEX-ZINC00250318