MMsINC Database Search


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MMsINC code: MMs01073050

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1cnc2c(cc(cc2)C)c1NC1CCCCC1C

InChI:

InChI=1/C16H21N3/c1-11-7-8-15-13(9-11)16(18-10-17-15)19-14-6-4-3-5-12(14)2/h7-10,12,14H,3-6H2,1-2H3,(H,17,18,19)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.139 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.38897	SlogP: 3.92882	Reactive groups: 0

Topological Properties
Globularity: 0.0987759	Sterimol/B1: 2.2528	Sterimol/B2: 2.80244	Sterimol/B3: 4.72145
Sterimol/B4: 7.73633	Sterimol/L: 14.3383

Surface and Volume Properties
Accessible surface: 501.614	Positive charged surface: 355.798	Negative charged surface: 140.506	Volume: 269.375
Hydrophobic surface: 416.909	Hydrophilic surface: 84.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.