MMsINC Database Search


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MMsINC code: MMs01986819

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)CCCC

InChI:

InChI=1/C19H21N3O/c1-3-4-7-18(23)20-16-10-8-15(9-11-16)17-13-22-12-5-6-14(2)19(22)21-17/h5-6,8-13H,3-4,7H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.467 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.46951	SlogP: 4.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0121759	Sterimol/B1: 2.55292	Sterimol/B2: 3.52747	Sterimol/B3: 3.6339
Sterimol/B4: 5.56325	Sterimol/L: 20.597

Surface and Volume Properties
Accessible surface: 609.727	Positive charged surface: 391.986	Negative charged surface: 217.741	Volume: 315.5
Hydrophobic surface: 521.42	Hydrophilic surface: 88.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.