MMsINC Database Search


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MMsINC code: MMs01962274

Type: Neutral
Formula: C₁₈H₃₁ClN₂

SMILES:

Clc1ccc(cc1)C(CCC(C)C)CCNCCN(C)C

InChI:

InChI=1/C18H31ClN2/c1-15(2)5-6-17(11-12-20-13-14-21(3)4)16-7-9-18(19)10-8-16/h7-10,15,17,20H,5-6,11-14H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8088 kcal/mol

Physical Properties
Molecular Weight: 310.913 g/mol	logS: -4.5969	SlogP: 4.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0561517	Sterimol/B1: 2.78866	Sterimol/B2: 3.64232	Sterimol/B3: 3.98977
Sterimol/B4: 9.76253	Sterimol/L: 17.4442

Surface and Volume Properties
Accessible surface: 641.751	Positive charged surface: 468.128	Negative charged surface: 173.623	Volume: 343.875
Hydrophobic surface: 579.183	Hydrophilic surface: 62.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01962276
IBS-ZINC06661895