MMsINC Database Search


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MMsINC code: MMs02653126

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

s1ccc(C)c1-c1nc2n(c1NC1CCCCC1)C(=CC=C2)C

InChI:

InChI=1/C19H23N3S/c1-13-11-12-23-18(13)17-19(20-15-8-4-3-5-9-15)22-14(2)7-6-10-16(22)21-17/h6-7,10-12,15,20H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.582 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -4.67894	SlogP: 5.55222	Reactive groups: 0

Topological Properties
Globularity: 0.19705	Sterimol/B1: 2.46424	Sterimol/B2: 3.81658	Sterimol/B3: 4.25515
Sterimol/B4: 9.45166	Sterimol/L: 12.7086

Surface and Volume Properties
Accessible surface: 546.838	Positive charged surface: 343.658	Negative charged surface: 203.179	Volume: 322.5
Hydrophobic surface: 532.182	Hydrophilic surface: 14.656

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