MMsINC Database Search


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MMsINC code: MMs03278765

Type: Neutral
Formula: C₂₁H₃₀NO+

SMILES:

O(C(C[N+](CC)(CC)C)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H30NO/c1-5-22(4,6-2)17-18(3)23-21-15-11-10-14-20(21)16-19-12-8-7-9-13-19/h7-15,18H,5-6,16-17H2,1-4H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.477 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -3.98733	SlogP: 4.53107	Reactive groups: 0

Topological Properties
Globularity: 0.194911	Sterimol/B1: 3.17072	Sterimol/B2: 3.47838	Sterimol/B3: 5.73737
Sterimol/B4: 7.50007	Sterimol/L: 14.7022

Surface and Volume Properties
Accessible surface: 550.142	Positive charged surface: 366.075	Negative charged surface: 184.068	Volume: 343.5
Hydrophobic surface: 476.874	Hydrophilic surface: 73.268

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