MMsINC Database Search


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MMsINC code: MMs00388559

Type: Tautomer
Formula: C₂₀H₃₀N₄S

SMILES:

S=C(N(CCc1[nH]c2cc(C)c(cc2n1)C)C1CCCC1)NCCC

InChI:

InChI=1/C20H30N4S/c1-4-10-21-20(25)24(16-7-5-6-8-16)11-9-19-22-17-12-14(2)15(3)13-18(17)23-19/h12-13,16H,4-11H2,1-3H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0866 kcal/mol

Physical Properties
Molecular Weight: 358.554 g/mol	logS: -5.46555	SlogP: 4.25131	Reactive groups: 0

Topological Properties
Globularity: 0.0391608	Sterimol/B1: 2.21827	Sterimol/B2: 3.3746	Sterimol/B3: 3.55265
Sterimol/B4: 8.64586	Sterimol/L: 19.2208

Surface and Volume Properties
Accessible surface: 661.31	Positive charged surface: 449.554	Negative charged surface: 211.756	Volume: 371.25
Hydrophobic surface: 546.107	Hydrophilic surface: 115.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00388558
ASINEX-ZINC04861866