MMsINC Database Search


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MMsINC code: MMs01671100

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC(=O)N1c2c(CC1C)cccc2)c1cc(N(CC)CC)ccc1

InChI:

InChI=1/C21H26N2O2/c1-4-22(5-2)18-10-8-11-19(14-18)25-15-21(24)23-16(3)13-17-9-6-7-12-20(17)23/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.926 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.41861	SlogP: 3.88937	Reactive groups: 0

Topological Properties
Globularity: 0.0344791	Sterimol/B1: 2.11265	Sterimol/B2: 4.19236	Sterimol/B3: 4.82783
Sterimol/B4: 5.93473	Sterimol/L: 17.3881

Surface and Volume Properties
Accessible surface: 619.831	Positive charged surface: 403.509	Negative charged surface: 216.321	Volume: 350.25
Hydrophobic surface: 502.892	Hydrophilic surface: 116.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.