MMsINC Database Search


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MMsINC code: MMs02553760

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1n[nH]c-2c1CCc1c-2cccc1

InChI:

InChI=1/C21H20N4O/c1-13-7-9-15(10-8-13)14(2)22-25-21(26)20-18-12-11-16-5-3-4-6-17(16)19(18)23-24-20/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.008 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.83472	SlogP: 3.63766	Reactive groups: 0

Topological Properties
Globularity: 0.00632364	Sterimol/B1: 2.69732	Sterimol/B2: 3.06319	Sterimol/B3: 3.12148
Sterimol/B4: 5.76057	Sterimol/L: 20.9627

Surface and Volume Properties
Accessible surface: 631.537	Positive charged surface: 379.385	Negative charged surface: 252.151	Volume: 337
Hydrophobic surface: 509.609	Hydrophilic surface: 121.928

Pharmacophoric Properties
Hydrogen bond donors: 3	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.