MMsINC Database Search


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MMsINC code: MMs00107500

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1

InChI:

InChI=1/C21H26N2O/c24-14-22-11-12-23-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(22)21(17)23/h9-10,13-15,20H,1-8,11-12H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7401 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.34236	SlogP: 4.90027	Reactive groups: 0

Topological Properties
Globularity: 0.0582091	Sterimol/B1: 3.2526	Sterimol/B2: 3.66752	Sterimol/B3: 3.7292
Sterimol/B4: 6.52603	Sterimol/L: 16.8382

Surface and Volume Properties
Accessible surface: 562.814	Positive charged surface: 427.593	Negative charged surface: 129.41	Volume: 329.875
Hydrophobic surface: 502.145	Hydrophilic surface: 60.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.