MMsINC Database Search


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MMsINC code: MMs00592760

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(NC1CCCCC1)N1c2c(cc(cc2)C)C(CC1(C)C)C

InChI:

InChI=1/C20H30N2O/c1-14-10-11-18-17(12-14)15(2)13-20(3,4)22(18)19(23)21-16-8-6-5-7-9-16/h10-12,15-16H,5-9,13H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.42 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.82254	SlogP: 5.12952	Reactive groups: 0

Topological Properties
Globularity: 0.0960601	Sterimol/B1: 2.15888	Sterimol/B2: 3.91762	Sterimol/B3: 3.96568
Sterimol/B4: 9.90791	Sterimol/L: 14.7037

Surface and Volume Properties
Accessible surface: 573.256	Positive charged surface: 406.206	Negative charged surface: 167.049	Volume: 332.5
Hydrophobic surface: 502.735	Hydrophilic surface: 70.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.