MMsINC Database Search


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MMsINC code: MMs01605035

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NCC(=O)Nc1cccc(C)c1C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C18H18N4O2/c1-11-6-5-9-14(12(11)2)20-16(23)10-19-18(24)17-13-7-3-4-8-15(13)21-22-17/h3-9H,10H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7197 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.59747	SlogP: 2.54824	Reactive groups: 0

Topological Properties
Globularity: 0.0105662	Sterimol/B1: 2.16966	Sterimol/B2: 3.25345	Sterimol/B3: 3.67937
Sterimol/B4: 5.0786	Sterimol/L: 19.7383

Surface and Volume Properties
Accessible surface: 582.451	Positive charged surface: 347.259	Negative charged surface: 230.128	Volume: 308.25
Hydrophobic surface: 437.377	Hydrophilic surface: 145.074

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.