MMsINC Database Search


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MMsINC code: MMs01908573

Type: Tautomer
Formula: C₂₁H₂₈N₂

SMILES:

n12c3C(N(CC1)C)CCCc3c1cc(ccc12)C1CCCCC1

InChI:

InChI=1/C21H28N2/c1-22-12-13-23-19-11-10-16(15-6-3-2-4-7-15)14-18(19)17-8-5-9-20(22)21(17)23/h10-11,14-15,20H,2-9,12-13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.065 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -5.27739	SlogP: 5.37367	Reactive groups: 0

Topological Properties
Globularity: 0.0510731	Sterimol/B1: 3.52295	Sterimol/B2: 3.78755	Sterimol/B3: 4.00335
Sterimol/B4: 5.78347	Sterimol/L: 16.9433

Surface and Volume Properties
Accessible surface: 564.637	Positive charged surface: 457.396	Negative charged surface: 102.148	Volume: 328.125
Hydrophobic surface: 559.136	Hydrophilic surface: 5.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01908572
IBS-ZINC04939772