MMsINC Database Search


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MMsINC code: MMs02847551

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O1CC[NH+](CC1)CCN1CC(c2c1cccc2)(C)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-21(18-7-3-2-4-8-18)17-23(20-10-6-5-9-19(20)21)12-11-22-13-15-24-16-14-22/h2-10H,11-17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.665 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.50537	SlogP: 1.7277	Reactive groups: 0

Topological Properties
Globularity: 0.111729	Sterimol/B1: 2.02846	Sterimol/B2: 4.60893	Sterimol/B3: 5.70909
Sterimol/B4: 6.81524	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 599.915	Positive charged surface: 443.474	Negative charged surface: 156.441	Volume: 348
Hydrophobic surface: 541.479	Hydrophilic surface: 58.436

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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Parent related molecule:

MMs02847550
PUBCHEM-ZINC02008194