MMsINC Database Search


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MMsINC code: MMs00774131

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C21H30N2O/c1-16(22-23-21(24)20-10-6-3-7-11-20)17-12-14-19(15-13-17)18-8-4-2-5-9-18/h12-15,18,20H,2-11H2,1H3,(H,23,24)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.401 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -6.87891	SlogP: 5.1548	Reactive groups: 0

Topological Properties
Globularity: 0.030453	Sterimol/B1: 2.00537	Sterimol/B2: 2.99412	Sterimol/B3: 4.2917
Sterimol/B4: 6.02143	Sterimol/L: 20.8358

Surface and Volume Properties
Accessible surface: 631.933	Positive charged surface: 455.921	Negative charged surface: 176.013	Volume: 349.5
Hydrophobic surface: 581.98	Hydrophilic surface: 49.953

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.