MMsINC Database Search


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MMsINC code: MMs02101144

Type: Neutral
Formula: C₁₉H₂₅N₃S

SMILES:

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

InChI:

InChI=1/C19H25N3S/c1-13(2)20-18-16-6-4-5-7-17(16)21-19(22-18)23-12-15-10-8-14(3)9-11-15/h8-11,13H,4-7,12H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7609 kcal/mol

Physical Properties
Molecular Weight: 327.496 g/mol	logS: -6.00365	SlogP: 5.04276	Reactive groups: 0

Topological Properties
Globularity: 0.0574442	Sterimol/B1: 3.61016	Sterimol/B2: 3.63153	Sterimol/B3: 4.50144
Sterimol/B4: 7.02142	Sterimol/L: 17.667

Surface and Volume Properties
Accessible surface: 622.052	Positive charged surface: 409.352	Negative charged surface: 212.7	Volume: 338.125
Hydrophobic surface: 512.275	Hydrophilic surface: 109.777

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.