MMsINC Database Search


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MMsINC code: MMs01372522

Type: Neutral
Formula: C₂₀H₂₅N₂O+

SMILES:

OC1([N+](=C2N(C1)C=CC=C2)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H25N2O/c1-16-10-12-17(13-11-16)20(23)15-21-14-6-5-9-19(21)22(20)18-7-3-2-4-8-18/h5-6,9-14,18,23H,2-4,7-8,15H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4623 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.26396	SlogP: 3.59442	Reactive groups: 0

Topological Properties
Globularity: 0.228527	Sterimol/B1: 2.69573	Sterimol/B2: 4.76133	Sterimol/B3: 5.46645
Sterimol/B4: 7.19233	Sterimol/L: 13.3531

Surface and Volume Properties
Accessible surface: 547.798	Positive charged surface: 381.602	Negative charged surface: 166.196	Volume: 320.625
Hydrophobic surface: 510.528	Hydrophilic surface: 37.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.