MMsINC Database Search


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MMsINC code: MMs01537536

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCn1c(ccc1C)C

InChI:

InChI=1/C20H27N3O2/c1-16-4-5-17(2)23(16)15-12-21-10-13-22(14-11-21)20(24)18-6-8-19(25-3)9-7-18/h4-9H,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2946 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.25609	SlogP: 1.42084	Reactive groups: 0

Topological Properties
Globularity: 0.0577088	Sterimol/B1: 2.35836	Sterimol/B2: 3.59775	Sterimol/B3: 4.30689
Sterimol/B4: 7.33527	Sterimol/L: 19.449

Surface and Volume Properties
Accessible surface: 641.995	Positive charged surface: 462.194	Negative charged surface: 179.8	Volume: 358.5
Hydrophobic surface: 571.525	Hydrophilic surface: 70.47

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

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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Parent related molecule:

MMs01537535
ENAMINE-ZINC04263378