MMsINC Database Search


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MMsINC code: MMs01148895

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(N(Cc1n(ccc1)C)CCCC)c1ccc(cc1)CCCC

InChI:

InChI=1/C21H30N2O/c1-4-6-9-18-11-13-19(14-12-18)21(24)23(16-7-5-2)17-20-10-8-15-22(20)3/h8,10-15H,4-7,9,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1661 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.74685	SlogP: 5.43577	Reactive groups: 0

Topological Properties
Globularity: 0.126404	Sterimol/B1: 3.03387	Sterimol/B2: 4.29034	Sterimol/B3: 5.78713
Sterimol/B4: 7.99891	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 635.603	Positive charged surface: 440.309	Negative charged surface: 195.295	Volume: 358.375
Hydrophobic surface: 536.223	Hydrophilic surface: 99.38

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