MMsINC Database Search


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MMsINC code: MMs02101783

Type: Neutral
Formula: C₁₈H₂₃N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc(NCC)c2CCCCc2n1

InChI:

InChI=1/C18H23N3S/c1-3-19-17-15-6-4-5-7-16(15)20-18(21-17)22-12-14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9604 kcal/mol

Physical Properties
Molecular Weight: 313.469 g/mol	logS: -5.67644	SlogP: 4.65426	Reactive groups: 0

Topological Properties
Globularity: 0.0438207	Sterimol/B1: 2.22868	Sterimol/B2: 3.57143	Sterimol/B3: 3.66566
Sterimol/B4: 9.43166	Sterimol/L: 17.6683

Surface and Volume Properties
Accessible surface: 602.015	Positive charged surface: 405.838	Negative charged surface: 196.177	Volume: 321.25
Hydrophobic surface: 499.355	Hydrophilic surface: 102.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.