MMsINC Database Search


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MMsINC code: MMs00901399

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCN(CC)CC

InChI:

InChI=1/C20H31N3O2/c1-4-22(5-2)14-6-13-21-20(25)18-11-12-19(24)23(18)15-17-9-7-16(3)8-10-17/h7-10,18H,4-6,11-15H2,1-3H3,(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1431 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.05812	SlogP: 2.60052	Reactive groups: 0

Topological Properties
Globularity: 0.063259	Sterimol/B1: 2.2018	Sterimol/B2: 2.74517	Sterimol/B3: 5.51617
Sterimol/B4: 7.64852	Sterimol/L: 19.3377

Surface and Volume Properties
Accessible surface: 676.875	Positive charged surface: 479.638	Negative charged surface: 197.237	Volume: 368.75
Hydrophobic surface: 560.112	Hydrophilic surface: 116.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00901400
CHEMDIV-ZINC03008225