MMsINC Database Search


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MMsINC code: MMs01012357

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(N=Cn2c1cc1c2cccc1)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C21H20N4O2/c26-20(22-12-6-9-16-7-2-1-3-8-16)14-25-21(27)19-13-17-10-4-5-11-18(17)24(19)15-23-25/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3321 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.60468	SlogP: 2.63747	Reactive groups: 0

Topological Properties
Globularity: 0.0265188	Sterimol/B1: 3.4774	Sterimol/B2: 3.60042	Sterimol/B3: 4.07614
Sterimol/B4: 4.25842	Sterimol/L: 22.362

Surface and Volume Properties
Accessible surface: 656.04	Positive charged surface: 390.077	Negative charged surface: 260.616	Volume: 350.25
Hydrophobic surface: 527.629	Hydrophilic surface: 128.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.